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(CN3H6)3AlF6 crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of twenty-four guanidinium molecules and eight AlF6 clusters. In each AlF6 cluster, Al3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Al–F bond lengths are 1.85 Å. F1- is bonded in a single-bond geometry to one Al3+ atom.
(N(CH3)4)3(AlF)2AlF2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is zero-dimensional and consists of two difluoroaluminum molecules, four fluoroaluminum molecules, and six tetramethylammonium molecules.
N(CH3)4AlF4 is Silicon tetrafluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one tetramethylammonium molecule and one AlF4 cluster. In the AlF4 cluster, Al3+ is bonded in a tetrahedral geometry to four F1- atoms. All Al–F bond lengths are 1.70 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations